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b-Alanine,N-(5-amino-2-sulfophenyl)- (334757-72-1)

Identification
Name:b-Alanine,N-(5-amino-2-sulfophenyl)-
Synonyms:4-Amino-2-(2-carboxy)ethylaminobenzenesulfonicacid;4-Amino-2-[(2-carboxyethyl)amino]-1-benzenesulfonic acid;2-beta-Carboxyethylamino-4-aminobenzenesulfonicacid;
CAS:334757-72-1
Molecular Formula: C9H12N2O5S
Molecular Weight: 260.27
InChI: InChI=1/C9H12N2O5S/c1-5(9(12)13)11-7-4-6(10)2-3-8(7)17(14,15)16/h2-5,11H,10H2,1H3,(H,12,13)(H,14,15,16)
Molecular Structure: (C9H12N2O5S) 4-Amino-2-(2-carboxy)ethylaminobenzenesulfonicacid;4-Amino-2-[(2-carboxyethyl)amino]-1-benzenesulfon...
Properties
Density:1.61
Refractive index:1.661
Specification:

The CAS register number of 2-beta-Carboxyethylamino-4-aminobenzenesulfonicacid is 334757-72-1. It also can be called as N-(5-Amino-2-sulfophenyl)-beta-alanine and the systematic name about this chemical is alanine, N-(5-amino-2-sulfophenyl)-. The molecular formula about this chemical is C9H12N2O5S and molecular weight is 260.27.

Physical properties about 2-beta-Carboxyethylamino-4-aminobenzenesulfonicacid are: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 7; (7)#H bond donors: 5; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 138.1Å2; (10)Index of Refraction: 1.661; (11)Molar Refractivity: 59.88 cm3; (12)Molar Volume: 161.9 cm3; (13)Polarizability: 23.74x10-24cm3; (14)Surface Tension: 87.2 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C(=O)O)Nc1cc(ccc1S(=O)(=O)O)N
(2)InChI: InChI=1/C9H12N2O5S/c1-5(9(12)13)11-7-4-6(10)2-3-8(7)17(14,15)16/h2-5,11H,10H2,1H3,(H,12,13)(H,14,15,16)
(3)InChIKey: TXBYLGARZDFQDR-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C9H12N2O5S/c1-5(9(12)13)11-7-4-6(10)2-3-8(7)17(14,15)16/h2-5,11H,10H2,1H3,(H,12,13)(H,14,15,16)
(5)Std. InChIKey: TXBYLGARZDFQDR-UHFFFAOYSA-N

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